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Casrn : 64092-06-4

MolName : Lanthanum chloride 2-hydroxypropane-1,2,3-tricarboxylate (4/3/3)

MolecularFormula : La.La.La.La.Cl.Cl.Cl.C6H5O7.C6H5O7.C6H5O7

Smiles : [O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[O-]C(CC(CC([O-])=O)(C([O-])=O)O)=O.[Cl-].[Cl-].[Cl-].[La+3].[La+3].[La+3].[La+3]

InChI : InChI=1S/3C6H8O7.3ClH.4La/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;;;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*1H;;;;/q;;;;;;4*+3/p-12

InChIK : ZAPKCNPKRNKIFQ-UHFFFAOYSA-B

CanonicalSyTyLFy : 830a82bb9f29d9cd

TotalMolweight : 1229.3

Molweight : 189.099

MonoisotopicMass : 189.00353

CLogP : -8.3577

CLogS : 0.071

H Acceptors : 7

H Donors : 1

TotalSurfaceArea : 133.62

Relative PSA : 0.71142

PolarSurfaceArea : 140.62

Druglikeness : 2.5806

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.53846

Molecula Flexibility : 0.88875

Molecular Complexity : 0.57762

Fragments : 10

Non HAtoms : 13

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 5

Sp3Atoms : 7

Symmetricatoms : 4

AcidicOxygens : 3

StereoCon :